3-[(4aS,8aR)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)benzamide

C21H22N4O3S — CID 95343299

IUPAC3-[(4aS,8aR)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)benzamide
SMILESCCc1nc(NC(=O)c2cccc(N3NC(=O)[C@H]4CC=CC[C@H]4C3=O)c2)sc1C
InChIInChI=1S/C21H22N4O3S/c1-3-17-12(2)29-21(22-17)23-18(26)13-7-6-8-14(11-13)25-20(28)16-10-5-4-9-15(16)19(27)24-25/h4-8,11,15-16H,3,9-10H2,1-2H3,(H,24,27)(H,22,23,26)/t15-,16+/m0/s1
InChIKeyVLYSEOGMHVTSKB-JKSUJKDBSA-N
MW410.50 g/mol
LogP3.23
Rot. Bonds4

About 3-[(4aS,8aR)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)benzamide

3-[(4aS,8aR)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)benzamide (PubChem CID 95343299) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is 3-[(4aS,8aR)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-[(4aS,8aR)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)benzamide
PubChem CID95343299
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name3-[(4aS,8aR)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)benzamide
SMILESCCc1nc(NC(=O)c2cccc(N3NC(=O)[C@H]4CC=CC[C@H]4C3=O)c2)sc1C
InChIInChI=1S/C21H22N4O3S/c1-3-17-12(2)29-21(22-17)23-18(26)13-7-6-8-14(11-13)25-20(28)16-10-5-4-9-15(16)19(27)24-25/h4-8,11,15-16H,3,9-10H2,1-2H3,(H,24,27)(H,22,23,26)/t15-,16+/m0/s1
InChIKeyVLYSEOGMHVTSKB-JKSUJKDBSA-N
XLogP3.23
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-naphthalen-1-ylbenzamide
CID 60596178
3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-(2-ethoxyethyl)benzamide
CID 51126854
3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-prop-2-enylbenzamide
CID 51095298
3-[(4aS,8aS)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-[(3-chlorophenyl)methyl]benzamide
CID 97011153
3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-(3,3-diphenylpropyl)benzamide
CID 60596190
3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 3134466
3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide
CID 75448123
N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-4-hydroxy-3-methylbenzamide
CID 103951800
(4aR,8aS)-3-[3-(piperidine-1-carbonyl)phenyl]-4a,5,8,8a-tetrahydro-2H-phthalazine-1,4-dione
CID 52520790
tert-butyl N-[3-[(4-ethyl-5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl]carbamate
CID 55734255
N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 18084540
3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methylphenyl)benzamide
CID 1217053

Frequently Asked Questions

What is the IUPAC name of 3-[(4aS,8aR)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)benzamide?
The IUPAC name of 3-[(4aS,8aR)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)benzamide (CID 95343299) is 3-[(4aS,8aR)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 3-[(4aS,8aR)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 3-[(4aS,8aR)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)benzamide is CCc1nc(NC(=O)c2cccc(N3NC(=O)[C@H]4CC=CC[C@H]4C3=O)c2)sc1C.
What is the InChIKey of 3-[(4aS,8aR)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)benzamide?
The InChIKey is VLYSEOGMHVTSKB-JKSUJKDBSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-3-17-12(2)29-21(22-17)23-18(26)13-7-6-8-14(11-13)25-20(28)16-10-5-4-9-15(16)19(27)24-25/h4-8,11,15-16H,3,9-10H2,1-2H3,(H,24,27)(H,22,23,26)/t15-,16+/m0/s1.
What are the key properties of 3-[(4aS,8aR)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)benzamide?
3-[(4aS,8aR)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)benzamide has a molecular weight of 410.50 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aS,8aR)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 95343299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).